MassBank Record: NGA00537



 Austricin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00537
RECORD_TITLE: Austricin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Sesquiterpenoids

CH$NAME: Austricin CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C15H18O4 CH$EXACT_MASS: 262.30831 CH$SMILES: CC1=CC(=O)C2=C(C)C[C@H](O)C3[C@H](C)C(=O)O[C@@H]3C12 CH$IUPAC: InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13?,14+/m0/s1 CH$LINK: CAS 10180-88-8 CH$LINK: PUBCHEM CID:89537 5140955 CH$LINK: INCHIKEY YMUOZXZDDBRJEP-GPSNSKMASA-N
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00xr-2900000000-91bceaa672603033e87a PK$NUM_PEAK: 417 PK$PEAK: m/z int. rel.int. 54.6 3.64 3 54.7 5.05 5 54.8 6.98 6 54.9 8.81 8 55.0 9.42 9 55.1 8.32 8 55.2 6.17 6 55.3 3.86 3 66.6 2.12 2 66.7 4.18 4 66.8 7.26 7 66.9 9.93 9 67.0 10.81 10 67.1 9.88 9 67.2 8.02 8 67.3 5.71 5 67.4 3.15 3 68.1 1.38 1 68.2 2.92 2 68.3 5.5 5 68.4 8.87 8 68.5 13.67 13 68.6 22.53 22 68.7 38.47 38 68.8 60.78 60 68.9 82.98 82 69.0 96.61 96 69.1 97.58 97 69.2 87.16 87 69.3 67.81 67 69.4 42.4 42 69.5 17.46 17 69.6 1.45 1 70.4 1.99 1 70.5 3.59 3 70.6 6.63 6 70.7 10.79 10 70.8 15.26 15 70.9 19.16 19 71.0 21.45 21 71.1 21.2 21 71.2 18.14 18 71.3 12.89 12 71.4 6.9 6 71.5 2.04 2 78.7 2.15 2 78.8 3.88 3 78.9 5.67 5 79.0 6.56 6 79.1 6.3 6 79.2 5.15 5 79.3 3.48 3 80.6 1.18 1 80.7 2.57 2 80.8 4.44 4 80.9 5.7 5 81.0 5.77 5 81.1 5.38 5 81.2 5.4 5 81.3 5.37 5 81.4 4.27 4 81.5 2.24 2 82.6 1.86 1 82.7 3.19 3 82.8 4.87 4 82.9 6.3 6 83.0 6.96 6 83.1 6.64 6 83.2 5.37 5 83.3 3.42 3 90.5 1.51 1 90.6 3.13 3 90.7 5.59 5 90.8 8.14 8 90.9 10.0 9 91.0 11.08 11 91.1 11.4 11 91.2 10.41 10 91.3 7.64 7 91.4 3.9 3 92.5 2.05 2 92.6 3.86 3 92.7 6.76 6 92.8 10.08 10 92.9 12.73 12 93.0 14.4 14 93.1 15.19 15 93.2 14.5 14 93.3 11.53 11 93.4 7.0 6 93.5 3.04 3 94.5 2.91 2 94.6 3.95 3 94.7 5.17 5 94.8 6.76 6 94.9 8.67 8 95.0 10.52 10 95.1 11.79 11 95.2 11.9 11 95.3 10.22 10 95.4 6.75 6 95.5 2.79 2 104.4 1.76 1 104.5 3.31 3 104.6 5.5 5 104.7 8.42 8 104.8 12.17 12 104.9 16.46 16 105.0 20.37 20 105.1 22.42 22 105.2 21.23 21 105.3 16.51 16 105.4 9.72 9 105.5 3.53 3 106.7 3.6 3 106.8 4.87 4 106.9 6.33 6 107.0 7.8 7 107.1 8.82 8 107.2 8.5 8 107.3 6.35 6 107.4 3.18 3 108.6 2.67 2 108.7 4.84 4 108.8 7.49 7 108.9 9.6 9 109.0 10.77 10 109.1 11.31 11 109.2 11.04 11 109.3 9.07 9 109.4 5.42 5 109.5 1.77 1 118.3 2.04 2 118.4 3.61 3 118.5 5.41 5 118.6 8.09 8 118.7 12.88 12 118.8 20.28 20 118.9 28.84 28 119.0 35.55 35 119.1 37.8 37 119.2 34.75 34 119.3 27.23 27 119.4 17.14 17 119.5 7.59 7 119.6 1.38 1 120.4 1.15 1 120.5 2.7 2 120.6 5.36 5 120.7 8.57 8 120.8 11.37 11 120.9 13.26 13 121.0 14.38 14 121.1 14.5 14 121.2 12.7 12 121.3 8.71 8 121.4 4.06 4 122.7 4.0 3 122.8 6.69 6 122.9 9.36 9 123.0 10.84 10 123.1 10.87 10 123.2 9.48 9 123.3 6.72 6 123.4 3.35 3 127.6 2.63 2 127.7 4.77 4 127.8 8.17 8 127.9 11.53 11 128.0 14.46 14 128.1 16.97 16 128.2 17.74 17 128.3 15.07 15 128.4 9.62 9 128.7 5.68 5 128.8 9.85 9 128.9 13.26 13 129.0 14.91 14 129.1 15.24 15 129.2 14.35 14 129.3 11.55 11 129.4 6.97 6 129.5 2.57 2 130.6 2.15 2 130.7 3.78 3 130.8 5.7 5 130.9 7.18 7 131.0 7.86 7 131.1 8.02 8 131.2 7.78 7 131.3 6.62 6 131.4 4.38 4 131.5 1.96 1 132.6 3.66 3 132.7 6.15 6 132.8 11.15 11 132.9 17.3 17 133.0 22.42 22 133.1 24.73 24 133.2 23.2 23 133.3 17.87 17 133.4 10.42 10 133.5 3.76 3 134.6 1.1 1 134.7 2.31 2 134.8 4.8 4 134.9 8.1 8 135.0 10.53 10 135.1 10.43 10 135.2 7.83 7 135.3 4.59 4 136.5 2.54 2 136.6 3.98 3 136.7 5.83 5 136.8 8.19 8 136.9 11.64 11 137.0 16.06 16 137.1 19.56 19 137.2 19.48 19 137.3 14.97 14 137.4 8.18 8 137.5 2.5 2 142.5 2.48 2 142.6 5.76 5 142.7 12.3 12 142.8 20.26 20 142.9 26.07 26 143.0 27.35 27 143.1 24.97 24 143.2 21.21 21 143.3 16.88 16 143.4 11.52 11 143.5 5.9 5 144.6 2.06 2 144.7 3.49 3 144.8 5.92 5 144.9 8.43 8 145.0 9.78 9 145.1 9.6 9 145.2 8.33 8 145.3 6.36 6 145.4 3.89 3 146.3 4.64 4 146.4 7.3 7 146.5 10.06 10 146.6 13.06 13 146.7 18.75 18 146.8 29.13 29 146.9 42.29 42 147.0 52.71 52 147.1 55.81 55 147.2 51.38 51 147.3 41.92 41 147.4 29.51 29 147.5 16.17 16 147.6 5.43 5 147.7 0.63 0 154.7 2.44 2 154.8 4.35 4 154.9 5.74 5 155.0 6.07 6 155.1 5.85 5 155.2 5.76 5 155.3 5.72 5 155.4 5.25 5 155.5 4.64 4 155.6 5.08 5 155.7 7.69 7 155.8 12.55 12 155.9 18.28 18 156.0 22.44 22 156.1 23.08 23 156.2 20.23 20 156.3 15.72 15 156.4 11.48 11 156.8 8.69 8 156.9 11.47 11 157.0 16.15 16 157.1 20.98 20 157.2 22.8 22 157.3 19.79 19 157.4 13.13 13 157.5 6.24 6 157.8 2.95 2 157.9 4.74 4 158.0 6.27 6 158.1 6.9 6 158.2 5.93 5 158.3 3.75 3 158.7 3.15 3 158.8 5.64 5 158.9 8.43 8 159.0 10.59 10 159.1 11.76 11 159.2 11.8 11 159.3 10.21 10 159.4 7.04 7 160.4 3.28 3 160.5 6.03 6 160.6 10.62 10 160.7 15.67 15 160.8 20.46 20 160.9 25.64 25 161.0 31.14 31 161.1 34.51 34 161.2 33.28 33 161.3 27.76 27 161.4 20.2 20 161.5 12.33 12 161.6 5.35 5 161.7 0.83 0 164.7 3.14 3 164.8 4.55 4 164.9 6.71 6 165.0 8.95 8 165.1 10.0 9 165.2 9.12 9 165.3 6.78 6 165.4 4.21 4 165.8 2.66 2 165.9 4.06 4 166.0 5.14 5 166.1 5.57 5 166.2 5.21 5 166.3 4.02 4 166.4 2.29 2 168.6 2.28 2 168.7 4.36 4 168.8 7.0 6 168.9 8.98 8 169.0 9.26 9 169.1 7.98 7 169.2 6.14 6 169.3 4.33 4 170.2 2.58 2 170.3 4.31 4 170.4 8.11 8 170.5 13.69 13 170.6 21.62 21 170.7 33.85 33 170.8 51.45 51 170.9 71.98 71 171.0 89.83 89 171.1 99.82 99 171.2 99.99 99 171.3 90.2 90 171.4 70.38 70 171.5 43.92 43 171.6 20.88 20 171.8 19.5 19 171.9 33.64 33 172.0 44.22 44 172.1 47.71 47 172.2 46.24 46 172.3 41.51 41 172.4 32.51 32 172.5 19.43 19 172.6 6.77 6 174.6 3.99 3 174.7 6.1 6 174.8 9.82 9 174.9 13.42 13 175.0 15.32 15 175.1 15.29 15 175.2 13.94 13 175.3 11.37 11 175.4 7.53 7 175.5 3.38 3 183.5 4.72 4 183.6 6.08 6 183.7 9.47 9 183.8 15.16 15 183.9 21.73 21 184.0 27.39 27 184.1 30.95 30 184.2 31.09 31 184.3 26.25 26 184.4 16.92 16 184.5 6.95 6 184.6 0.93 0 188.5 2.51 2 188.6 4.15 4 188.7 5.98 5 188.8 7.92 7 188.9 10.53 10 189.0 13.85 13 189.1 16.74 16 189.2 18.08 18 189.3 17.58 17 189.4 15.0 14 189.5 10.25 10 189.6 4.63 4 189.7 0.6 0 198.3 1.34 1 198.4 2.48 2 198.5 4.09 4 198.6 6.79 6 198.7 11.34 11 198.8 17.65 17 198.9 24.23 24 199.0 28.84 28 199.1 30.14 30 199.2 28.4 28 199.3 24.23 24 199.4 17.65 17 199.5 9.55 9 199.6 2.61 2 216.6 2.11 2 216.7 3.39 3 216.8 4.87 4 216.9 6.45 6 217.0 7.71 7 217.1 8.16 8 217.2 7.76 7 217.3 6.78 6 217.4 5.33 5 217.5 3.45 3 //